Description

3,3-Dimethylbutanoyl chloride (CAS No. 7065-46-5), also known as 3,3-Dimethylbutyryl chloride or tert-Butylacetyl chloride, is a highly reactive acyl chloride derivative with the molecular formula C₆H₁₁ClO. This clear to pale yellow liquid is widely used in organic synthesis, particularly as an acylating agent for the introduction of the 3,3-dimethylbutyryl moiety into target molecules. With a purity of ≥98.5% (GC), it is ideal for pharmaceutical, agrochemical, and specialty chemical applications. The compound is moisture-sensitive and should be stored under inert conditions to prevent hydrolysis. Suitable for use in Grignard reactions, peptide coupling, and other advanced synthetic transformations.

Properties

• CAS Number: 7065-46-5
• Complexity: 91.2
• IUPAC Name: 3,3-dimethylbutanoyl chloride
• InChI: InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
• InChI Key: BUTKIHRNYUEGKB-UHFFFAOYSA-N
• Exact Mass: 134.0498427
• Molecular Formula: C6H11ClO
• Molecular Weight: 134.60
• SMILES: CC(C)(C)CC(=O)Cl
• Topological: 17.1
• Monoisotopic Mass: 134.0498427
• Synonyms: 3,3-Dimethylbutyryl chloride, 7065-46-5, 3,3-dimethylbutanoyl chloride, tert-Butylacetyl chloride, t-Butylacetyl chloride, Butanoyl chloride, 3,3-dimethyl-, MFCD00000737, Butyryl chloride, 3,3-dimethyl-, tert-Butyl acetyl chloride, 3,3-Dimethylbutanoyl chloride; 3,3-Dimethylbutanoic acid chloride; 3,3-Dimethylbutyric acid chloride; 3,3-Dimethylbutyryl chloride; Tert-butylacetyl chloride; tert-Butylacetyl chloride, neohexanoyl chloride, EINECS 230-356-4, t-butylacetylchloride, tertbutylacetylchloride, tert-butylacetylchloride, tertbutylacetyl chloride, t-butyl acetyl chloride, T-butyl-acetyl chloride, ter-butylacetyl chloride, tert-butyl acetylchloride, neopentylcarbonyl chloride, tert.-butylacetyl chloride, EC 230-356-4, 3,3Dimethylbutanoyl chloride, 3,3-dimethylbutyryl-chloride, 3,3-Dimethylbutyroyl chloride, SCHEMBL212208, 3,3-dimethyl-butyryl chloride, DTXSID4064557, 3,3-dimethyl-butyric acid chloride, HAA06546, 3,3-Dimethylbutyryl chloride, 99%, SBB058618, AKOS000121211, FS-4081, PB43326, DB-021812, B1196, NS00006474, ST50214068, EN300-21354, P18012, 3,3-Dimethylbutyryl chloride, puriss., >=98.5% (GC), F2190-0016

3,3-Dimethylbutanoyl chloride is primarily employed as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and fine chemicals. It serves as an acylating agent in the preparation of esters, amides, and ketones. Researchers utilize it in the development of flavor and fragrance compounds due to its unique structural properties. Its reactivity makes it valuable in peptide coupling and polymer chemistry. Handle with care under anhydrous conditions to avoid decomposition.

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